MMsINC Database Search


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MMsINC code: MMs02400764

Type: Neutral
Formula: C₁₀H₁₂IN₅O₄

SMILES:

Ic1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N

InChI:

InChI=1/C10H12IN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3536 kcal/mol

Physical Properties
Molecular Weight: 393.141 g/mol	logS: -2.55594	SlogP: -1.2799	Reactive groups: 0

Topological Properties
Globularity: 0.0620997	Sterimol/B1: 3.13888	Sterimol/B2: 3.56121	Sterimol/B3: 4.07173
Sterimol/B4: 6.52847	Sterimol/L: 13.4643

Surface and Volume Properties
Accessible surface: 497.891	Positive charged surface: 298.656	Negative charged surface: 199.235	Volume: 254.125
Hydrophobic surface: 224.091	Hydrophilic surface: 273.8

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02400765
NCID-ZINC04758486